tridecane

• ChemBase ID: 104735
• Molecular Formular: C13H28
• Molecular Mass: 184.36142
• Monoisotopic Mass: 184.2191009
• SMILES: CCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCC
• InChI: InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3
• InChIKey: IIYFAKIEWZDVMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tridecane
• IUPAC Traditional name: tridecane
• Synonyms: Tridecane; n-Tridecane; n-TRIDECANE; Tridecane; 十三烷; 正十三烷

Database IDs

• CAS Number: 629-50-5
• EC Number: 211-093-4
• MDL Number: MFCD00008979
• Beilstein Number: 1733089
• PubChem SID: 24867979; 24900311; 162092052; 24889487
• PubChem CID: 12388
• CHEBI ID: 35998
• CHEMBL: 135694
• Chemspider ID: 11882
• KEGG ID: C13834
• MeSH Name: tridecane
• Unique Ingredient Identifier: A3LZF0L939
• Wikipedia Title: Tridecane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.243119
• LogD (pH = 7.4): 6.243119
• Log P: 6.243119
• Molar Refractivity: 61.6152 cm^3
• Polarizability: 24.757622 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Colourless liquid
• Melting Point: -4 °C; -4°C; -5°C; -6.14999999999998 - -4.14999999999998°C (267 - 269 K); -6--4 °C(lit.)
• Boiling Point: 110-112 °C/12 mmHg(lit.); 227 °C at 1013 hPa; 227°C; 231.85 - 235.85°C (505 - 509 K); 234 °C(lit.); 235°C
• Flash Point: 201.2 °F; 79°C(174°F); 94 °C; 98 °C (closed cup)
• Auto Ignition Point: 202 °C
• Density: .7668 g/cm^3 at 15 °C; 0.755; 0.756 g mL^-1; 0.756 g/mL at 25 °C(lit.)
• Refractive Index: 1.425; 1.4250; n20/D 1.425(lit.); n20/D 1.426
• Vapor Pressure: < .1 hPa at 20 °C (calculated); 1 mmHg ( 59.4 °C); 100 kPa (at 59.4 °C)
• Vapor Density: 6.4 (vs air)
• Partition Coefficient: 7.331
• Henry Constant: 4.3 nmol Pa^-1 kg^-1
• Odor: Gasoline-like to odorless
• Heat Capacity: 406.89 J K^-1 mol^-1
• Std enthalpy of combustion: -8.7411–-8.7383 MJ mol^-1
• Std enthalpy of formation: -379.3–-376.1 kJ mol^-1

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: YD3025000
• European Hazard Symbols: Flammable (F); X; Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 65-66; R:18; R:18-36/37/38; r36/37/38
• Safety Statements: 36-62; 62; S:25-26-37/39; S:9-16-29; s26, s36
• TSCA Listed: 是
• GHS Pictograms: GHS exclamation mark; GHS08
• GHS Signal Word: WARNING; Danger
• LD50: 1.161 g kg^-1 (intravenous, mouse)
• GHS Hazard statements: 315, 319, 335; H304
• GHS Precautionary statements: 261, 305+351+338; P280F-P301+P330+P331-P315; P301 + P310-P331
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.

Product Information

• Purity: ≥97.0% (GC); ≥99%; ≥99.5% (GC); 95+%; 98+%; 99%
• Grade: analytical standard; analytical standard, for environmental analysis; purum
• Packaging: ampule of 1000 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)11CH3

DETAILS

MP Biomedicals - 02156994

Purity: 99%
1 ml = approx. 0.75 g

Sigma Aldrich - T57401

Packaging
100 g in poly bottle
25 g in glass bottle